3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide

C12H18BrNO4S — CID 102701305

IUPAC3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
SMILESCOC(C)CNS(=O)(=O)c1cc(CO)cc(Br)c1C
InChIInChI=1S/C12H18BrNO4S/c1-8(18-3)6-14-19(16,17)12-5-10(7-15)4-11(13)9(12)2/h4-5,8,14-15H,6-7H2,1-3H3
InChIKeyZJMROMIJBCBBKH-UHFFFAOYSA-N
MW352.25 g/mol
LogP1.56
Rot. Bonds6

About 3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide

3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide (PubChem CID 102701305) has the molecular formula C12H18BrNO4S and a molecular weight of 352.25 g/mol. Its IUPAC name is 3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
PubChem CID102701305
Molecular FormulaC12H18BrNO4S
Molecular Weight352.25 g/mol
Exact Mass351.01
IUPAC Name3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
SMILESCOC(C)CNS(=O)(=O)c1cc(CO)cc(Br)c1C
InChIInChI=1S/C12H18BrNO4S/c1-8(18-3)6-14-19(16,17)12-5-10(7-15)4-11(13)9(12)2/h4-5,8,14-15H,6-7H2,1-3H3
InChIKeyZJMROMIJBCBBKH-UHFFFAOYSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-(chloromethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102701357
3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 81488279
5-(aminomethyl)-N-(2-methoxypropyl)-2,3-dimethylbenzenesulfonamide
CID 102701453
3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106078735
2-bromo-N-(2-methoxypropyl)-4-methylbenzenesulfonamide
CID 102697677
5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylfuran-3-sulfonamide
CID 102701313
5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102697631
3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81488124
3-amino-5-chloro-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102694349
3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81480451
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
3-fluoro-5-(hydroxymethyl)-2-methyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83145540

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide (CID 102701305) is 3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide is COC(C)CNS(=O)(=O)c1cc(CO)cc(Br)c1C.
What is the InChIKey of 3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide?
The InChIKey is ZJMROMIJBCBBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO4S/c1-8(18-3)6-14-19(16,17)12-5-10(7-15)4-11(13)9(12)2/h4-5,8,14-15H,6-7H2,1-3H3.
What are the key properties of 3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide?
3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide has a molecular weight of 352.25 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 102701305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).